GENERAL INFO

Title: 000151695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99252
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 N 2 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -800.593741176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4991 2.1662 -0.0002 4.9934

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3388 -86.9048 -116.6036 -3.2785 -0.0013 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -800.593749843 Eh
Zero-point correction 0.239396 Eh
Thermal correction to Energy 0.253723 Eh
Thermal correction to Enthalpy 0.254667 Eh
Thermal correction to Gibbs Free Energy 0.198342 Eh
Sum of electronic and zero-point Energies -800.354354 Eh
Sum of electronic and thermal Energies -800.340027 Eh
Sum of electronic and thermal Enthalpies -800.339083 Eh
Sum of electronic and thermal Free Energies -800.395407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4449 2.2754 -0.0002 4.9934

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6431 -86.6509 -116.6039 -2.7507 -0.0017 0.0012

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